简介：WederivedrevisedeffectivediffusionenergybarriersfollowingtheBoltzmanndistributionassumptionforimpurityatomsinabulkmaterialundertheimpactofvariouskindsofpointdefectstorevealtheinsightsofmigrationmechanisms.Theeffectivediffusionenergybarriersofcopperimpuritiesinbulkzirconiumwerecalculatedthroughthefirstprinciplemethodunderthepresentedhypothesis.Ourresults(?E||=1.27eV,?E⊥=1.31eV)agreedwellwiththeexperimentalresults(?E||=1.54eV,?E⊥=1.60eV),whichvalidatedbulkdiffusionasthemajormechanismforcopperdiffusioninzirconium.Theeffectivediffusionenergybarrierscouldbeusedforestimatingwhetherthedefectswillacceleratethediffusionorslowthemdownbyactingastrapsoftheimpurityatoms.Ontheotherhand,thefirstprincipleresultsoftheimpuritydiffusionviadefectscouldbefurtherusedasinputsoflargerscalecomputationalsimulations,suchasMC(MonteCarlo)orPhaseFieldcalculations.